prop-2-enyl 3-aminobenzoate;hydrochloride

C10H12ClNO2 — CID 18930598

IUPACprop-2-enyl 3-aminobenzoate;hydrochloride
SMILESC=CCOC(=O)c1cccc(N)c1.Cl
InChIInChI=1S/C10H11NO2.ClH/c1-2-6-13-10(12)8-4-3-5-9(11)7-8;/h2-5,7H,1,6,11H2;1H
InChIKeyBHNNNSRZTRIAEE-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.03
Rot. Bonds3

About prop-2-enyl 3-aminobenzoate;hydrochloride

prop-2-enyl 3-aminobenzoate;hydrochloride (PubChem CID 18930598) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is prop-2-enyl 3-aminobenzoate;hydrochloride.

Molecular Properties

Compound Nameprop-2-enyl 3-aminobenzoate;hydrochloride
PubChem CID18930598
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Nameprop-2-enyl 3-aminobenzoate;hydrochloride
SMILESC=CCOC(=O)c1cccc(N)c1.Cl
InChIInChI=1S/C10H11NO2.ClH/c1-2-6-13-10(12)8-4-3-5-9(11)7-8;/h2-5,7H,1,6,11H2;1H
InChIKeyBHNNNSRZTRIAEE-UHFFFAOYSA-N
XLogP2.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-aminobenzoate;hydrochloride?
The IUPAC name of prop-2-enyl 3-aminobenzoate;hydrochloride (CID 18930598) is prop-2-enyl 3-aminobenzoate;hydrochloride.
What is the SMILES notation for prop-2-enyl 3-aminobenzoate;hydrochloride?
The canonical SMILES for prop-2-enyl 3-aminobenzoate;hydrochloride is C=CCOC(=O)c1cccc(N)c1.Cl.
What is the InChIKey of prop-2-enyl 3-aminobenzoate;hydrochloride?
The InChIKey is BHNNNSRZTRIAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.ClH/c1-2-6-13-10(12)8-4-3-5-9(11)7-8;/h2-5,7H,1,6,11H2;1H.
What are the key properties of prop-2-enyl 3-aminobenzoate;hydrochloride?
prop-2-enyl 3-aminobenzoate;hydrochloride has a molecular weight of 213.66 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-aminobenzoate;hydrochloride is sourced from PubChem (CID 18930598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).